Publications

Fast filter by year:

More filters

Results: 561

Alexander A. Voityuk
Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study
Phys. Chem. Chem. Phys., 2010, 12, 7403-7408
DOI: 10.1039/c003131c

Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Anna Company, Yan Feng, Mireia Güell, Xavi Ribas, Josep M. Luis, Lawrence Que, Miquel Costas
Olefin-Dependent Discrimination between Two Nonheme HO-FeV=O Tautomeric Species in Catalytic H2O2 Epoxidations
Chem-Eur J., 2009, 15, 3359-3362
DOI: 10.1002/chem.200802597

Anna Dachs, Anna Torrent, Anna Roglans, Teodor Parella, Sílvia Osuna, Miquel Solà
Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2009, 15, 5289-5300
DOI: 10.1002/chem.200802548

Mireia Güell, Josep M. Luis, Miquel Solà, Per E. M. Siegbahn
Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N-dimethylethylenediamine)2 2+ complex
J Biol Inorg Chem, 2009, 14, 229-242
DOI: 10.1007/s00775-008-0443-y

Mireia Güell, Josep M. Luis, Per E. M. Siegbahn, Miquel Solà
Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxocopper(II) complex
J Biol Inorg Chem, 2009, 14, 273-285
DOI: 10.1007/s00775-008-0447-7

Frank Wallrapp, Alexander A. Voityuk, Victor Guallar
Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study
J. Chem. Theory Comput., 2009, 5, 3312-3320
DOI: 10.1021/ct900377j

Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine
J. Comput. Chem., 2009, 30, 275-284
DOI: 10.1002/jcc.21041

O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234x
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Alexander A. Voityuk
Thermochemistry of Pt−Fullerene Complexes: Semiempirical Study†
J. Phys. Chem. A, 2009, 113, 11801-11808
DOI: 10.1021/jp902926s

NextPrevious

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):